A1CFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N12 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | N12 | sing | 1.47Å | 1.50Å | |
| N12 | N14 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| N14 | C09 | doub | 1.31Å | 1.40Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.38Å | |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| N03 | C02 | sing | 1.35Å | 1.40Å | Aromatic |
| N03 | N04 | sing | 1.40Å | 1.37Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.48Å | |
| C02 | C06 | doub | 1.35Å | 1.46Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | C10 | 106.0° | 107.8° |
| C11 | N12 | C13 | 127.3° | 125.9° |
| C11 | N12 | N14 | 110.9° | 108.1° |
| N12 | C11 | H13 | 127.0° | 126.1° |
| C11 | C10 | C09 | 109.3° | 107.9° |
| C11 | C10 | H1 | 125.4° | 126.0° |
| C10 | C11 | H13 | 127.0° | 126.1° |
| C13 | N12 | N14 | 121.8° | 126.0° |
| N12 | C13 | H2 | 109.5° | 109.4° |
| N12 | C13 | H3 | 109.4° | 109.5° |
| N12 | C13 | H4 | 109.5° | 109.5° |
| N12 | N14 | C09 | 107.5° | 108.2° |
| C10 | C09 | N14 | 106.4° | 108.1° |
| C10 | C09 | N08 | 130.8° | 126.0° |
| C09 | C10 | H1 | 125.4° | 126.1° |
| N14 | C09 | N08 | 122.8° | 125.9° |
| C09 | N08 | C07 | 127.0° | 120.0° |
| C09 | N08 | H12 | 104.9° | 120.0° |
| C01 | C02 | N03 | 122.7° | 126.2° |
| C01 | C02 | C06 | 127.9° | 126.1° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.4° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | N03 | N04 | 105.5° | 107.9° |
| N03 | C02 | C06 | 109.4° | 107.7° |
| C02 | N03 | H8 | 127.2° | 126.0° |
| N03 | N04 | C05 | 111.8° | 108.2° |
| N04 | N03 | H8 | 127.3° | 126.0° |
| N08 | C07 | C06 | 112.9° | 109.5° |
| N08 | C07 | H10 | 108.6° | 109.4° |
| N08 | C07 | H11 | 108.6° | 109.4° |
| C07 | N08 | H12 | 104.9° | 120.0° |
| C02 | C06 | C05 | 104.9° | 107.9° |
| C02 | C06 | C07 | 128.1° | 126.0° |
| N04 | C05 | C06 | 108.5° | 108.2° |
| N04 | C05 | H9 | 125.8° | 125.9° |
| C05 | C06 | C07 | 127.0° | 126.1° |
| C06 | C05 | H9 | 125.7° | 125.8° |
| C06 | C07 | H10 | 108.6° | 109.5° |
| C06 | C07 | H11 | 108.6° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H4 | 109.4° | 109.4° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | C10 | H13 | 180.0° | 179.7° |
| C11 | N12 | C13 | N14 | 179.9° | 179.5° |
| N12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | N12 | N14 | C09 | 0.0° | 0.4° |
| N12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C11 | N12 | C13 | H2 | 179.9° | 90.5° |
| C11 | N12 | C13 | H3 | 60.1° | 29.5° |
| C11 | N12 | C13 | H4 | 59.9° | 149.5° |
| C10 | C11 | N12 | C13 | 180.0° | 179.9° |
| C10 | C11 | N12 | N14 | 0.1° | 0.3° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | N14 | 0.1° | 0.3° |
| C11 | C10 | C09 | N08 | 179.8° | 179.7° |
| C13 | N12 | N14 | C09 | 179.9° | 180.0° |
| N12 | C13 | H2 | H3 | 120.0° | 120.0° |
| N12 | C13 | H2 | H4 | 120.0° | 120.0° |
| N12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C13 | N12 | C11 | H13 | 0.0° | 0.5° |
| N12 | N14 | C09 | C10 | 0.1° | 0.4° |
| N12 | N14 | C09 | N08 | 179.9° | 179.6° |
| N14 | N12 | C13 | H2 | 0.0° | 89.9° |
| N14 | N12 | C13 | H3 | 120.0° | 150.0° |
| N14 | N12 | C13 | H4 | 120.0° | 30.0° |
| N14 | N12 | C11 | H13 | 179.9° | 179.9° |
| C10 | C09 | N14 | N08 | 179.9° | 180.0° |
| C10 | C09 | N08 | C07 | 148.0° | 0.0° |
| C10 | C09 | N08 | H12 | 25.7° | 180.0° |
| C09 | C10 | C11 | H13 | 179.9° | 179.7° |
| N14 | C09 | N08 | C07 | 31.9° | 180.0° |
| N14 | C09 | C10 | H1 | 179.9° | 180.0° |
| N14 | C09 | N08 | H12 | 154.2° | 0.1° |
| C09 | N08 | C07 | H12 | 122.3° | 180.0° |
| C09 | N08 | C07 | C06 | 64.5° | 180.0° |
| N08 | C09 | C10 | H1 | 0.2° | 0.0° |
| C09 | N08 | C07 | H10 | 174.9° | 60.0° |
| C09 | N08 | C07 | H11 | 56.0° | 60.0° |
| C01 | C02 | N03 | C06 | 179.1° | 179.7° |
| C01 | C02 | N03 | N04 | 179.6° | 179.9° |
| C01 | C02 | C06 | C05 | 179.8° | 179.9° |
| C01 | C02 | C06 | C07 | 2.9° | 0.1° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | N03 | H8 | 0.4° | 0.2° |
| C02 | N03 | N04 | H8 | 180.0° | 179.9° |
| C02 | N03 | N04 | C05 | 0.0° | 0.0° |
| N03 | C02 | C06 | C05 | 0.8° | 0.4° |
| N03 | C02 | C06 | C07 | 178.0° | 179.8° |
| N03 | C02 | C01 | H5 | 89.5° | 89.6° |
| N03 | C02 | C01 | H6 | 150.5° | 30.3° |
| N03 | C02 | C01 | H7 | 30.5° | 150.4° |
| N04 | N03 | C02 | C06 | 0.5° | 0.3° |
| N03 | N04 | C05 | C06 | 0.5° | 0.2° |
| N03 | N04 | C05 | H9 | 179.5° | 180.0° |
| N08 | C07 | C06 | C02 | 96.6° | 80.0° |
| N08 | C07 | C06 | C05 | 80.1° | 99.8° |
| N08 | C07 | C06 | H10 | 120.5° | 120.0° |
| N08 | C07 | C06 | H11 | 120.5° | 120.0° |
| N08 | C07 | H10 | H11 | 118.5° | 119.9° |
| C02 | C06 | C05 | N04 | 0.8° | 0.4° |
| C02 | C06 | C05 | C07 | 177.3° | 179.8° |
| C06 | C02 | C01 | H5 | 89.4° | 90.0° |
| C06 | C02 | C01 | H6 | 30.6° | 150.1° |
| C06 | C02 | C01 | H7 | 150.6° | 30.0° |
| C06 | C02 | N03 | H8 | 179.5° | 179.8° |
| C02 | C06 | C05 | H9 | 179.2° | 179.8° |
| C02 | C06 | C07 | H10 | 142.9° | 160.1° |
| C02 | C06 | C07 | H11 | 24.0° | 40.0° |
| N04 | C05 | C06 | H9 | 180.0° | 179.8° |
| N04 | C05 | C06 | C07 | 178.1° | 179.8° |
| C05 | N04 | N03 | H8 | 180.0° | 179.9° |
| C05 | C06 | C07 | H10 | 40.4° | 20.1° |
| C05 | C06 | C07 | H11 | 159.4° | 140.2° |
| C07 | C06 | C05 | H9 | 1.9° | 0.0° |
| C06 | C07 | H10 | H11 | 118.4° | 120.1° |
| C06 | C07 | N08 | H12 | 57.8° | 0.0° |
| H1 | C10 | C11 | H13 | 0.1° | 0.0° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H10 | C07 | N08 | H12 | 62.7° | 120.1° |
| H11 | C07 | N08 | H12 | 178.3° | 120.0° |
